Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_hoe6t3vlu117fvi7jj7kukpki5, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

39301953
39301953
6695379
6695379
6696227
6696227

Draw Identity 99% 90% 80% 70%

Popular Name: (4-benzylpiperazin-1-yl)-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methanone (4-benzylpiperazin-1-yl)-(3,5-di…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.29 9.77 -11.09 0 5 0 41 374.488 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-(1-phenylpyrazole-4-carbonyl)piperazin-1-yl]methyl]benzonitrile 4-[[4-(1-phenylpyrazole-4-carbon…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.60 9.21 -13.71 0 6 0 65 371.444 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-[(3-fluoro-4-methoxy-phenyl)methyl]piperazin-1-yl]methan [5-ethyl-1-(4-fluorophenyl)pyraz…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.95 9.41 -12.35 0 6 0 51 440.494 6 ↓
Mid Mid (pH 6-8) 2.95 11.68 -56.09 1 6 1 52 441.502 6 ↓

Analogs

25477520
25477520
29112185
29112185
32357526
32357526
32752819
32752819
32752820
32752820

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(4-bromophenyl)-5-methyl-pyrazol-4-yl]-[4-[(3-fluoro-4-methoxy-phenyl)methyl]piperazin-1-yl]metha [1-(4-bromophenyl)-5-methyl-pyra…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.03 9.23 -12.29 0 6 0 51 487.373 5 ↓
Mid Mid (pH 6-8) 3.03 11.51 -56.06 1 6 1 52 488.381 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(3-fluoro-4-methoxy-phenyl)methyl]piperazin-1-yl]-[1-(2-fluorophenyl)-5-methyl-pyrazol-4-yl]meth [4-[(3-fluoro-4-methoxy-phenyl)m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.54 8.78 -16.12 0 6 0 51 426.467 5 ↓
Lo Low (pH 4.5-6) 2.54 10.99 -56.04 1 6 1 52 427.475 5 ↓

Parameters Provided:

ring.id = 77808
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 77808 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=77808&filter.purchasability=annotated

Embed Link to Results